After conquering the atomic structure about a century ago, chemists have been largely
interested in understanding the concept of chemical bond and the formation of a molecule …

Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

A new classical empirical potential is proposed for water. The model uses a polarizable
atomic multipole description of electrostatic interactions. Multipoles through the quadrupole …

We present a comparative assessment of the performance of the M06 suite of density
functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating the …

Despite long study, a molecular picture of the mechanism of water reorientation is still
lacking. Using numerical simulations, we find support for a pathway in which the rotating …

Water adsorption at metal surfaces is governed by a subtle balance between water–water
hydrogen bonding and water–metal interactions, which together determine the stability of …

The nature of the intermolecular forces between water molecules is the same in small
hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give …

The MB-pol full-dimensional water potential introduced in the first two papers of this series
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …

Water molecules confined to nonpolar pores and cavities of nanoscopic dimensions exhibit
highly unusual properties. Water filling is strongly cooperative, with the possible coexistence …